1-((2E,4Z,8E)-9-(3,4-Methylenedioxyphenyl)-2,4,8-Nonatrienoyl)Pyrrolidine
PubChem CID: 50994144
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| Compound Synonyms | CHEBI:70088, 1-[(2E,4Z,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine, 1-((2E,4Z,8E)-9-(3,4-Methylenedioxyphenyl)-2,4,8-Nonatrienoyl)Pyrrolidine, CHEMBL1669198, Q27138426, (2E,4Z,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2E,4Z,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XWQSYLYFCJTIEL-VYLBLDPHSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.067 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.374 |
| Compound Name | 1-((2E,4Z,8E)-9-(3,4-Methylenedioxyphenyl)-2,4,8-Nonatrienoyl)Pyrrolidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.314729600000001 |
| Inchi | InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2/b4-2-,9-5+,10-6+ |
| Smiles | C1CCN(C1)C(=O)/C=C/C=C\CC/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all